CID 45107289

Mk-2748

Structural Information

Molecular Formula
C42H56N6O10S
SMILES
CC1(CC1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C=C)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)O[C@@H]5CCC[C@H]5CCCCCN6C(=O)C7=C(C=C(C=C7)OC)N=C6O4)C8CCCC8
InChI
InChI=1S/C42H56N6O10S/c1-4-27-23-42(27,38(52)46-59(54,55)41(2)18-19-41)45-35(49)32-22-29-24-48(32)37(51)34(26-12-7-8-13-26)44-40(53)58-33-15-10-14-25(33)11-6-5-9-20-47-36(50)30-17-16-28(56-3)21-31(30)43-39(47)57-29/h4,16-17,21,25-27,29,32-34H,1,5-15,18-20,22-24H2,2-3H3,(H,44,53)(H,45,49)(H,46,52)/t25-,27-,29-,32+,33-,34+,42-/m1/s1
InChIKey
HMYVZDWJFQOHCD-XEZGQWAWSA-N
Compound name
(1R,18R,22R,26S,29S)-26-cyclopentyl-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-11,24,27-trioxo-2,23-dioxa-4,12,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8-tetraene-29-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

836.37787 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.38515 247.9
[M+Na]+ 859.36709 257.0
[M-H]- 835.37059 245.3
[M+NH4]+ 854.41169 249.7
[M+K]+ 875.34103 247.4
[M+H-H2O]+ 819.37513 224.8
[M+HCOO]- 881.37607 251.0
[M+CH3COO]- 895.39172 254.1
[M+Na-2H]- 857.35254 253.2
[M]+ 836.37732 259.6
[M]- 836.37842 259.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe